CO partial DOS: Difference between revisions

Latest revision as of 13:19, 14 November 2019

Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O > H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials

Task

Calculation of the DOS of a CO molecule (using p4vasp)

Input

POSCAR

CO molecule in a box
 1.0          ! universal scaling parameters
 8.0 0.0 0.0  ! lattice vector  a(1)
 0.0 8.0 0.0  ! lattice vector  a(2)
 0.0 0.0 8.0  ! lattice vector  a(3)
1 1           ! number of atoms for each species
sel           ! selective degrees of freedom are changed
cart          ! positions in cartesian coordinates
 0 0 0       F F T  ! first atom
 0 0 1.143   F F T  ! second atom

INCAR

SYSTEM = CO molecule in a box
ISMEAR = 0   ! Gaussian smearing
LORBIT = 11

KPOINTS

Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0

Calculation

The PROCAR file gives valuable information of the character of the one electron states:

LORBIT=10	DOSCAR and l decomposed PROCAR file
LORBIT=11	DOSCAR and lm decomposed PROCAR file

We'll use LORBIT=11 and see if we can distinguish $p_{x}$ and $p_{z}$ states.

PROCAR

band   3 # energy  -11.46540832 # occ.  2.00000000
  
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.000  0.510  0.000  0.036  0.000  0.000  0.000  0.000  0.000  0.546
  2  0.000  0.146  0.000  0.010  0.000  0.000  0.000  0.000  0.000  0.157
tot  0.000  0.656  0.000  0.047  0.000  0.000  0.000  0.000  0.000  0.703
  
band   4 # energy  -11.46540832 # occ.  2.00000000
  
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.000  0.036  0.000  0.510  0.000  0.000  0.000  0.000  0.000  0.546
  2  0.000  0.010  0.000  0.146  0.000  0.000  0.000  0.000  0.000  0.157
tot  0.000  0.047  0.000  0.656  0.000  0.000  0.000  0.000  0.000  0.703

band   5 # energy   -8.76483386 # occ.  2.00000000
 
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.001  0.000  0.135  0.000  0.000  0.000  0.000  0.000  0.000  0.136
  2  0.172  0.000  0.261  0.000  0.000  0.000  0.000  0.000  0.000  0.433
tot  0.173  0.000  0.396  0.000  0.000  0.000  0.000  0.000  0.000  0.569

To plot the DOS start p4vasp:

Download

COstates.tgz

Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O > H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials

@@ Line 1: / Line 1: @@
-*INCAR
+{{Template:At_and_mol - Tutorial}}
- SYSTEM = CO molecule in a box
- ISMEAR = 0   ! Gaussian smearing
- LORBIT = 11
-*KPOINTS
+== Task ==
- Gamma-point only
-        ! one k-point
+Calculation of the DOS of a CO molecule (using p4vasp)
- rec       ! in units of the reciprocal lattice vector
-0 0 1  ! 3 coordinates and weight
+== Input ==
-*POSCAR
+=== {{TAG|POSCAR}} ===
   CO molecule in a box
 .0          ! universal scaling parameters
@@ Line 21: / Line 18: @@
 0 0       F F T  ! first atom
 0 1.143   F F T  ! second atom
+=== {{TAG|INCAR}} ===
+ {{TAGBL|SYSTEM}} = CO molecule in a box
+ {{TAGBL|ISMEAR}} = 0   ! Gaussian smearing
+ {{TAGBL|LORBIT}} = 11
+=== {{TAG|KPOINTS}} ===
+ Gamma-point only
+ Monkhorst Pack
+1 1
+0 0
+== Calculation ==
+*The {{TAG|PROCAR}} file gives valuable information of the character of the one electron states:
+:{| cellpadding="5" cellspacing="0" border="1"
+|{{TAG|LORBIT}}=10|| {{TAG|DOSCAR}} and l decomposed {{TAG|PROCAR}} file
+|-
+|{{TAG|LORBIT}}=11|| {{TAG|DOSCAR}} and lm decomposed {{TAG|PROCAR}} file
+|}
+*We'll use {{TAG|LORBIT}}=11 and see if we can distinguish <math>p_{x}</math> and <math>p_{z}</math> states.
+=== {{TAG|PROCAR}} ===
+ band   3 # energy  -11.46540832 # occ.  2.00000000
+ ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
+  0.000  0.510  0.000  0.036  0.000  0.000  0.000  0.000  0.000  0.546
+  0.000  0.146  0.000  0.010  0.000  0.000  0.000  0.000  0.000  0.157
+ tot  0.000  0.656  0.000  0.047  0.000  0.000  0.000  0.000  0.000  0.703
+ band   4 # energy  -11.46540832 # occ.  2.00000000
+ ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
+  0.000  0.036  0.000  0.510  0.000  0.000  0.000  0.000  0.000  0.546
+  0.000  0.010  0.000  0.146  0.000  0.000  0.000  0.000  0.000  0.157
+ tot  0.000  0.047  0.000  0.656  0.000  0.000  0.000  0.000  0.000  0.703
+ band   5 # energy   -8.76483386 # occ.  2.00000000
+ ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
+  0.001  0.000  0.135  0.000  0.000  0.000  0.000  0.000  0.000  0.136
+  0.172  0.000  0.261  0.000  0.000  0.000  0.000  0.000  0.000  0.433
+ tot  0.173  0.000  0.396  0.000  0.000  0.000  0.000  0.000  0.000  0.569
+*To plot the DOS start p4vasp:
+[[File:Fig CO 1.png|1000px]]
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/COstates.tgz COstates.tgz]
+[[Media:COstates.tgz| COstates.tgz]]
+{{Template:At_and_mol}}
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]